2-甲基-2-((2-(4-硝基苯)-1,3-二恶烷 | 782475-33-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-甲基-2-((2-(4-硝基苯)-1,3-二恶烷
• 英文名称: 2-Methyl-2-[[2-[2-(4-nitrophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]-1,3-dioxolane
• 英文别名: 2-methyl-2-[[2-[2-(4-nitrophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]-1,3-dioxolane
• CAS: 782475-33-6
• 化学式: C₁₆H₂₁NO₆
• 分子量: 323.346
• InChiKey: ZOQKZZLKCVMINO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  82.7
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-甲基-2-((2-(4-硝基苯)-1,3-二恶烷 在 palladium on activated charcoal 氢气 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 、 乙酸乙酯 为溶剂， 生成 3-{2-[2-(2-{2-[2-Formyl-2'-(isoxazol-5-ylsulfamoyl)-biphenyl-4-yloxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-N-(4-{2-[2-(2-methyl-[1,3]dioxolan-2-ylmethyl)-[1,3]dioxolan-2-yl]-ethyl}-phenyl)-propionamide
  参考文献：
  名称：

  Chemically programmed antibodies: Endothelin receptor targeting CovX-Bodies™

  摘要：

  Aryl sulfonamide-based endothelin antagonists were synthesized and covalently linked to the reactive lysine of the m38C2 antibody to create a series of CovX-Bodies. These chemically programmed antibodies behaved as potent endothelin receptor antagonists in vitro and had antitumor efficacy in a prostate cancer xenograft model which, on a molar basis, far exceeded the activity of the parent small molecule. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.10.009
• 作为产物：
  描述：

  3-(4-硝基苯基)丙酸 在 4-二甲氨基吡啶 、 草酰氯 、 对甲苯磺酸 、 lithium hexamethyldisilazane 、 原甲酸三甲酯 作用下， 以 四氢呋喃 、 2-甲基四氢呋喃 、 二氯甲烷 、 甲苯 为溶剂， 生成 2-甲基-2-((2-(4-硝基苯)-1,3-二恶烷
  参考文献：
  名称：

  Synthesis of a novel analytical reagent for the determination of active sites for conjugation on a catalytic aldolase monoclonal antibody

  摘要：

  An optimized and scalable synthesis of a novel analytical reagent for the determination of the number of active sites available for conjugation on a catalytic aldolase monoclonal antibody (mAb) is described. The original conditions suffered from lack of reproducibility, incomplete reactions, and required several chromatographies and lyophilizations that afforded material of low purity. A redesigned route and optimized protocols have been developed that eliminate the use of toxic and unsafe reagents such as HMPA and HATU. In addition, the number of chromatographies has been reduced to only one and time-consuming and energy-intensive lyophilizations are no longer required. The overall yield has been considerably improved from the original 4% to 20% after telescoping the last two steps of the synthesis and this new approach allowed for the preparation of material with higher chemical purity (>= 99% vs the initial 90%) to meet specifications. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.01.016

文献信息

• Anti-angiogenic compounds
  申请人：Bradshaw W. Curt

  公开号：US20060205670A1

  公开（公告）日：2006-09-14

  The present invention provides AA targeting compounds which comprise AA targeting agent-linker conjugates which are linked to a combining site of an antibody. Various uses of the compounds are provided, including methods to treat disorders connected to abnormal angiogenesis.

  本发明提供了包括与抗体的结合位点连接的AA靶向剂-连接剂共轭物的AA靶向化合物。提供了化合物的各种用途，包括治疗与异常血管生成相关的疾病的方法。
• ANTI-ANGIOGENIC COMPOUNDS
  申请人：Bradshaw Curt

  公开号：US20080166364A1

  公开（公告）日：2008-07-10

  The present invention provides AA targeting compounds which comprise AA targeting agent-linker conjugates which are linked to a combining site of an antibody. Various uses of the compounds are provided, including methods to treat disorders connected to abnormal angiogenesis.

  本发明提供了包括与抗体的结合位点连接的AA靶向剂-连接剂共轭物的AA靶向化合物。提供了化合物的各种用途，包括治疗与异常血管生成相关的疾病的方法。
• Chemically programmed antibodies: Endothelin receptor targeting CovX-Bodies™
  作者：Venkata R. Doppalapudi、Nancy Tryder、Lingna Li、Teresa Aja、David Griffith、Francesca-Fang Liao、Giovanni Roxas、Mysore P. Ramprasad、Curt Bradshaw、Carlos F. Barbas

  DOI：10.1016/j.bmcl.2006.10.009

  日期：2007.1

  Aryl sulfonamide-based endothelin antagonists were synthesized and covalently linked to the reactive lysine of the m38C2 antibody to create a series of CovX-Bodies. These chemically programmed antibodies behaved as potent endothelin receptor antagonists in vitro and had antitumor efficacy in a prostate cancer xenograft model which, on a molar basis, far exceeded the activity of the parent small molecule. (c) 2006 Elsevier Ltd. All rights reserved.
• Synthesis of a novel analytical reagent for the determination of active sites for conjugation on a catalytic aldolase monoclonal antibody
  作者：Javier Magano、Douglas Farrand、Jeffrey P. Haase、Michael Lovdahl、Mark T. Maloney、Mark J. Pozzo、John J. Teixeira、David C. Whritenour、John Rizzo、David Tumelty、Abhijit Bhat、Curt Bradshaw

  DOI：10.1016/j.tetlet.2012.01.016

  日期：2012.3

  An optimized and scalable synthesis of a novel analytical reagent for the determination of the number of active sites available for conjugation on a catalytic aldolase monoclonal antibody (mAb) is described. The original conditions suffered from lack of reproducibility, incomplete reactions, and required several chromatographies and lyophilizations that afforded material of low purity. A redesigned route and optimized protocols have been developed that eliminate the use of toxic and unsafe reagents such as HMPA and HATU. In addition, the number of chromatographies has been reduced to only one and time-consuming and energy-intensive lyophilizations are no longer required. The overall yield has been considerably improved from the original 4% to 20% after telescoping the last two steps of the synthesis and this new approach allowed for the preparation of material with higher chemical purity (>= 99% vs the initial 90%) to meet specifications. (C) 2012 Elsevier Ltd. All rights reserved.